RHermes is a semi-targeted metabolomics package to deeply characterize biological and environmental samples.

BEAMSpy - Birmingham mEtabolite Annotation for Mass Spectrometry (Python Package)

MicrobeRX

Code, Data and Results of the publication: "Probabilistic Framework for Integration of Tandem-Mass Spectrum and Retention Time Information in Small Molecule Identification" by Bach et al. 2020

A computational tool for the prediction and identification of metabolites.

Metfrag for Galaxy

This repository contains several utility functions for MS based metabolomics

Metabolite Peak List Merge, Annotation & Polishing Tool: A user friendly, platform independent R tool to merge, annotate and polish metabolite-peak list data from LC-/GCMS runs

Galaxy tools for BEAMSpy: Birmingham mEtabolite Annotation for Mass SpectroMetry (Python Package)

Application for the handling and simplification of putative annotations in untargeted metabolomics analysis based on LC/ESI-MS

There are several workflows contained with in this repository that serve different functions to do with targeted and untargeted metabolomics. An example of the workflows has been demonstrated in the following publication, Profiling Urinary Sulfate Metabolites With Mass Spectrometry, @https://doi.org/10.3389/fmolb.2022.829511.

Metabolomics Feature Identification Report Industry Standards from BioNovoGene Corporation

MNXref: Reconciliation of metabolites and biochemical reactions for metabolic networks

Provide APIs to facilitate the integration of various libraries into BioTransformer.